About

The Nuclear Magnetic Resonance Center is located in the Temple building. The facility has three NMR spectrometers, Agilent-400 MHz, Agilent Mercury-300 MHz and Bruker AVANCE III 600 MHz. Three high-performance Linux OS workstations are available for data analysis. The NMR facility serves a large community of users within the Department of Chemistry, other on-campus departments and industrial companies. The spectrometers operate on a 24/7 basis, with fully open access. After preliminary operational training, users are granted permission to perform experiments on their own. The investigator should be familiar with the advantages of each instrument in order to make intelligent choices about the most appropriate instrument to use.

A user who has submitted an User Authorization and Request for NMR Training form [PDF] and has been trained by the director of the facility may reserve time from the schedule page. You will need an active account so that you can log on to a spectrometer. An account is set up for each research group in the spectrometers. Please read NMR policies for more information.

For those who wish to use the facility but do not have an account or have not been instructed in the use of the equipments, an account and free training sessions may be arranged by contacting the NMR Facility Director.

Spectrometers

Instrument Usage Rate Sheet

Varian Mercury-300 MHz NMR spectrometer

  • Oxford shielded magnet
  • 5mm auto-swithchable pfg probe (1H, 13C, 19F and  31P)
  • 10 mm broadband probe (1H, 30-122 MHz tunable)
  • Temperature range: r.t.-80 oC
  • Two RF channels
  • 2-D capabilities

Bruker NanoBay Avance III 400 MHz NMR spectrometer

  • ASCEND Advanced  magnet
  • 5mm Multinuclear broadband Fluorine Observe (BBFO)
  • 16 samples Autosampler
  • Temperature range: r.t. — 80oC
  • Twor RF channels
  • 2-D capabilities

Bruker AVANCE III 600 MHz NMR spectrometer

  • Ultra shielded magnet
  • four RF channels
  • 5mm inverse quadruple resonance (QXI) probe
  • 5mm multinuclear broadband observe (BBO) probe
  • Temperature range: 5°C-80°C
  • Four RF channels
  • 3-D capabilities

Schedule

Cores Scheduler Instructions  CORES Scheduler Login


 

ON 300 MHz NMR:

Monday – Friday: 9:00 am-6:00 pm: 4 slots/user (15 minutes/slot), reserve within a week. Cancellation must be made at least 1 hour in advance.

Monday -Thursday Overnight, 6:00 pm-9:00 am, reserve within two weeks. Cancellation must be made at least 5 hrs in advance.

Weekends and Holidays: Reserve within a month. Cancellation must be made at least one day in advance.

Non-standard experiments (VT work, exotic nuclei, 10mm BB probe) must be scheduled with the NMR facility Director one week in advance.

ON 400 MHz NMR:

Reservation for Minutes and less than 5 hours, reserve within a week. Cancellation must be made at least 1 hour in advance.

Reservation for more than 5 hours & overnight, reserve within two weeks. Cancellation must be made at least 5 hrs in advance.

Days, Reserve within a month. Cancellation must be made at least one day in advance.

ON 600 MHz NMR:

In order for the high-end instrument to effectively service faculty and students with their research needs and bring great benefits to both the Chemistry Department and the greater VCU community, the training and usage on the 600 MHz NMR will be based on individual requests on with information concerning the research sample and project as a whole. Please the email NMR Facility Director if you need to use 600 MHz NMR for discussions concerning your project and to schedule training.

If you reserve time, it is your responsibility to be there during that time and also to be finished at the proper time unless problems are encountered. If you cannot be present for your reserved time, it is your responsibility to cancel it from the time slot. It will be charged to your account for non- or late-cancellation

Training

In general, each prospective user must consult with the NMR staff before using any of the NMR spectrometers or the Sun workstations. Individuals who have not used our spectrometers before will be asked to go through a standard training procedure for 1D NMR (outlined below), please submit an authorization and training [PDF] form for training. After completing and passing training, users are granted permission to perform experiments on their own. Only then will access to NMR spectrometers and the data stations be granted. Once you have successfully obtained the “routine, 1D spectrum,” you have paved your way leading to other advanced applications.

NMR Training 1-2-3

The training is offered each week from Monday to Thursday. Please complete a User Authorization and Request for NMR Training [PDF] form and return it to the NMR facility director. You are encouraged not to start training until you plan to start using the spectrometers for research.

1. Study the basics

Please read through the Basic Operating Procedures handout ahead of the training. You can obtain a copy of the handout from NMR facility. If you have never used an NMR spectrometer before or you do not understand about NMR spectroscopy at all, read an introductory book or article or speak to someone who has experience or knowledge.

2. Schedule Session

Each training session is about 30 – 45 minutes. Training is done individually, on a user-provided sample and user research group account only. The training content and pace can be adjusted to users with different experience. During the first training session, you will learn to operate the NMR spectrometer and obtain a 1-D 1H spectrum. The next training session will be scheduled after that. The training will continue until you meet the requirements; the average is about three training sessions for each person. Training/assistance is provided until the user feels comfortable running the spectrometer.

3. Meet the requirements

You need to be able to obtain a good 1-D 1H spectrum of the test sample in 15 minutes. The plot should include the following: A chemical shift scale in ppm correctly referenced to TMS or deuterium solvent. Integration (use part integrals) over various peaks. Peak frequencies. After you pass the test or meet the requirements, your access to all NMR instruments will be granted. You can reserve NMR time from the schedule page, and use your password to log on to any NMR instrument and Sun data station. Please learn the Nuclear Magnetic Resonance Facility Policies. Individuals with experience level of 1D NMR who want to have training on 2D NMR or other applications, please contact the NMR Facility Director.

 

Instructions

NMR Laboratory Safety Guidelines                                                                   

NMR policies                                                                                                         

Bruker 400 NMR Instructions

Varian 300 NMR Instructions

Bruker 600 NMR Instructions

 

Software Resources

CNS, macromolecular structure determination, NMR structure calculation using NOEs, J-coupling, chemical shift and dipolar coupling data.

Mnova NMR, NMR data processing and analysis. Mnova NMRPredict, from molecular structure to NMR spectra prediction and peak assignment. Prediction of 1D (1H, 13C, 15N, 19F, 31P, 17O, 29Si) and HSQC Verification from molecular structure (mol file, ChemDraw, IsisDraw, ChemSketch) within Mnova.

NMRPipe, an extensive software system for processing, analyzing and exploiting NMR spectroscopic data, also provides such facilities as NMRDraw, NMRWish, TALOS+, DYNAMO, MFR and ACME.

Sparky, Spectra processed with NMRPipeVarian VNMR and Bruker. The output is text lists of assigned peaks, chemical shifts, volumes, line-widths.

Tinker, molecular modeling software, is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. TINKER has the ability to use any of several common parameter sets, such as Amber,CHARMMAllinger MMOPLSMerck Molecular Force Field.

VMD, molecular visualization program for displaying, animating and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Contact Us

Nuclear Magnetic Resonance Core Facility
Virginia Commonwealth University
Department of Chemistry
Temple Building, 3rd floor
Room 3304
1001 West Main Street
Richmond, Virginia 23284-2006

Yun Qu, Ph.D.
Director of Nuclear Magnetic Resonance Core Facility
Phone: (804) 828-1943
Fax: (804) 828-8599
yqu@vcu.edu